Structure of PDB 3orp Chain A Binding Site BS01

Receptor Information
>3orp Chain A (length=274) Species: 419947 (Mycobacterium tuberculosis H37Ra) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTTPSHLSDRYELGEILGFGGMSEVHLARDLRDHRDVAVKVLRADLARDP
SFYLRFRREAQNAAALNHPAIVAVYDTGEAETPAGPLPYIVMEYVDGVTL
RDIVHTEGPMTPKRAIEVIADACQALNFSHQNGIIHRDVKPANIMISATN
AVKVMDFGIAIGTAQYLSPEQARGDSVDARSDVYSLGCVLYEVLTGEPPF
TGDSPVSVAYQHVREDPIPPSARHEGLSADLDAVVLKALAKNPENRYQTA
AEMRADLVRVHNGEPPEAPKVLTD
Ligand information
Ligand IDAGS
InChIInChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
InChIKeyNLTUCYMLOPLUHL-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
ACDLabs 12.01O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC10 H16 N5 O12 P3 S
NamePHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
ChEMBLCHEMBL131890
DrugBankDB02930
ZINCZINC000008295128
PDB chain3orp Chain A Residue 340 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3orp Allosteric activation mechanism of the Mycobacterium tuberculosis receptor Ser/Thr kinase, PknB
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G18 F19 G20 G21 M22 S23 V25 A38 K40 M92 V95 K140 M145 M155 I177
Binding residue
(residue number reindexed from 1)		G18 F19 G20 G21 M22 S23 V25 A38 K40 M92 V95 K140 M145 M155 I161
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D138 K140 A142 N143 D156 T179
Catalytic site (residue number reindexed from 1) D138 K140 A142 N143 D156 T163
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:3orp, PDBe:3orp, PDBj:3orp
PDBsum3orp
PubMed
UniProtP9WI81|PKNB_MYCTU Serine/threonine-protein kinase PknB (Gene Name=pknB)

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